N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

C20H34IN3O — CID 109405876

IUPACN'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESC/N=C(/NC1C2CCOC2C12CCCC2)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C20H33N3O.HI/c1-21-18(23-12-11-19(14-23)7-2-3-8-19)22-16-15-6-13-24-17(15)20(16)9-4-5-10-20;/h15-17H,2-14H2,1H3,(H,21,22);1H
InChIKeyIGKRGHCTMOGSIK-UHFFFAOYSA-N
MW459.42 g/mol
LogP3.79
Rot. Bonds1

About N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (PubChem CID 109405876) has the molecular formula C20H34IN3O and a molecular weight of 459.42 g/mol. Its IUPAC name is N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
PubChem CID109405876
Molecular FormulaC20H34IN3O
Molecular Weight459.42 g/mol
Exact Mass459.17
IUPAC NameN'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESC/N=C(/NC1C2CCOC2C12CCCC2)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C20H33N3O.HI/c1-21-18(23-12-11-19(14-23)7-2-3-8-19)22-16-15-6-13-24-17(15)20(16)9-4-5-10-20;/h15-17H,2-14H2,1H3,(H,21,22);1H
InChIKeyIGKRGHCTMOGSIK-UHFFFAOYSA-N
XLogP3.79
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 109395303
N',3,3-trimethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 109395324
N',3,3-trimethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide
CID 109395325
N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442382
methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 109401886
N'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401596
N-cyclopropyl-2-[4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperazin-1-yl]acetamide;hydroiodide
CID 109403058
N-cyclopropyl-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732530
ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate
CID 109391564
3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide
CID 109406238
4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401814
4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401348

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (CID 109405876) is N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is C/N=C(/NC1C2CCOC2C12CCCC2)N1CCC2(CCCC2)C1.I.
What is the InChIKey of N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The InChIKey is IGKRGHCTMOGSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O.HI/c1-21-18(23-12-11-19(14-23)7-2-3-8-19)22-16-15-6-13-24-17(15)20(16)9-4-5-10-20;/h15-17H,2-14H2,1H3,(H,21,22);1H.
What are the key properties of N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide has a molecular weight of 459.42 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109405876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).